Name4-hydroxytamoxifen-O-glucuronide
HMDB IDNot Available
DescriptionNot Available
Structure
Thumb
CAS numberNot Available
WeightAverage: 563.6381
Monoisotopic: 563.251917165
Chemical FormulaC32H37NO8
InChI KeySSRNQFUJUAOPJD-KBYSETRVNA-N
InChI
InChI=1/C32H37NO8/c1-4-25(20-8-6-5-7-9-20)26(21-10-14-23(15-11-21)39-19-18-33(2)3)22-12-16-24(17-13-22)40-32-29(36)27(34)28(35)30(41-32)31(37)38/h5-17,27-30,32,34-36H,4,18-19H2,1-3H3,(H,37,38)/b26-25-/t27-,28-,29+,30-,32?/s2
IUPAC Name
(2R,3R,4R,5S)-6-{4-[(1Z)-1-{4-[2-(dimethylamino)ethoxy]phenyl}-2-phenylbut-1-en-1-yl]phenoxy}-3,4,5-trihydroxyoxane-2-carboxylic acid
SMILES
CC\C(=C(/C1=CC=C(OCCN(C)C)C=C1)C1=CC=C(OC2O[[email protected]]([[email protected]](O)[C@@H](O)[C@@H]2O)C(O)=O)C=C1)C1=CC=CC=C1
Reactions
SubstrateEnzymesProduct
4-Hydroxytamoxifen
4-hydroxytamoxifen-O-glucuronideDetails
Predicted Properties
PropertyValueSource
Water Solubility0.0249 mg/mLALOGPS
logP4.17ALOGPS
logP1.37ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)2.93ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count9ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area128.92 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity162.42 m3·mol-1ChemAxon
Polarizability61.05 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon